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NWCHEM
High-performance open-source computational chemistry
ECL-2.0
ABOUT
Electronic-structure and molecular-dynamics runs at cluster scale need a code that parallelizes across CPUs and GPUs. NWChem is an open HPC chemistry package for DFT, ab initio, and MD so research teams simulate molecules without a closed commercial chemistry suite.
INSTALL
brew install nwchemINTEGRATION GUIDE
1. Run DFT or ab initio calculations on an HPC cluster
2. Simulate molecular dynamics for a materials or chemistry study
3. Couple NWChem energies into a machine-learned potential pipeline
4. Benchmark quantum-chemistry methods on large molecular systems
TAGS
nwchemcomputational-chemistrydfthpcmolecular-dynamicsscientific-computing